SCHEMBL4946020

SCHEMBL4946020

CCn1c(SCN2C=C(c3cc(C#N)ccc3F)ON2)nnc1-c1ccncc1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.48
HDAC2 Q92769 4/20 0.43
ATM Q13315 1/20 0.43
PTK2 Q05397 1/20 0.43
TSHR P16473 3/20 0.41
HDAC1 Q13547 1/20 0.41
ALDH1A1 P00352 8/20 0.41
LMNA P02545 2/20 0.41
TP53 P04637 1/20 0.41
HPGD P15428 2/20 0.40
SMN1; SMN2 Q16637 4/20 0.40
MAPT P10636 2/20 0.40
TDP1 Q9NUW8 1/20 0.40
CYP3A4 P08684 1/20 0.38
MEN1 O00255 1/20 0.38
CYP2C9 P11712 1/20 0.38
ALOX15 P16050 1/20 0.38
MAPK1 P28482 1/20 0.38
CYP2C19 P33261 1/20 0.38
HTT P42858 1/20 0.38

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL4947623 0.87 TSHR (0.46) KMT2AATMTSHRALDH1A1LMNA
SCHEMBL4945240 0.85 GAA (0.42) KMT2ATSHRALDH1A1LMNATP53
SCHEMBL4941811 0.85 ALDH1A1 (0.45) KMT2ATSHRALDH1A1LMNATP53
SCHEMBL4946016 0.78 KMT2A (0.34) KMT2AATMTSHRLMNA
SCHEMBL4946194 0.78 HDAC2 (0.49) KMT2AHDAC2ATMPTK2TSHR
SCHEMBL1544225 0.77 KMT2A (0.48) KMT2AHDAC2ATMPTK2TSHR
SCHEMBL4946813 0.76 MAPT (0.42) KMT2ATSHRALDH1A1LMNATP53
SCHEMBL4940455 0.75 ALOX12 (0.53) KMT2AHDAC2PTK2TSHRHDAC1
SCHEMBL4945592 0.74 TSHR (0.45) KMT2AATMTSHRALDH1A1LMNA
SCHEMBL4944569 0.74 ALDH1A1 (0.43) KMT2ATSHRALDH1A1LMNATP53

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080045571-A1 ADDITIONAL HETEROPOLYCYCLIC COMPOUNDS AND THEIR USE AS METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS ASTRAZENECA AB (SE) 2008-02-21 US disclosed
US-20080015204-A1 ADDITIONAL HETEROPOLYCYCLIC COMPOUNDS AND THEIR USE AS METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS ASTRAZENECA AB (SE) 2008-01-17 US disclosed
US-20080015234-A1 ADDITIONAL HETEROPOLYCYCLIC COMPOUNDS AND THEIR USE AS METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS ASTRAZENECA AB (SE) 2008-01-17 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20080015234-A1 ADDITIONAL HETEROPOLYCYCLIC COMPOUNDS AND THEIR USE AS METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS GRM5, GRIK5, GRM2 KMT2A 2030/4885HDAC2 963/4885ATM 4529/4885
US-20080045571-A1 ADDITIONAL HETEROPOLYCYCLIC COMPOUNDS AND THEIR USE AS METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS GRM5, GRIK5, GRM2 KMT2A 2030/4885HDAC2 963/4885ATM 4529/4885
US-20080015204-A1 ADDITIONAL HETEROPOLYCYCLIC COMPOUNDS AND THEIR USE AS METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS GRM5, GRIK5, GRM2 KMT2A 2030/4885HDAC2 963/4885ATM 4529/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.